4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide

C14H18N2O2S2 — CID 106997932

IUPAC4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N1CC2CCC1C2
InChIInChI=1S/C14H18N2O2S2/c1-9-6-11(14(15)19)3-5-13(9)20(17,18)16-8-10-2-4-12(16)7-10/h3,5-6,10,12H,2,4,7-8H2,1H3,(H2,15,19)
InChIKeyLOPJMJGYFQRLRK-UHFFFAOYSA-N
MW310.44 g/mol
LogP1.80
Rot. Bonds3

About 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide

4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide (PubChem CID 106997932) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide
PubChem CID106997932
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N1CC2CCC1C2
InChIInChI=1S/C14H18N2O2S2/c1-9-6-11(14(15)19)3-5-13(9)20(17,18)16-8-10-2-4-12(16)7-10/h3,5-6,10,12H,2,4,7-8H2,1H3,(H2,15,19)
InChIKeyLOPJMJGYFQRLRK-UHFFFAOYSA-N
XLogP1.80
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998276
3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid
CID 61068457
3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
CID 106998508
4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998142
3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
CID 106998511
3-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
CID 106997470
3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide
CID 106998329
2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-5-chloroaniline
CID 54980911
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-4-methylbenzenecarbothioamide
CID 115559932
3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide
CID 106998164
2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-chloroaniline
CID 54981206
(1S,5R)-6-(4-fluoro-2-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 72903992

Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide?
The IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide (CID 106997932) is 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)N1CC2CCC1C2.
What is the InChIKey of 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide?
The InChIKey is LOPJMJGYFQRLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-9-6-11(14(15)19)3-5-13(9)20(17,18)16-8-10-2-4-12(16)7-10/h3,5-6,10,12H,2,4,7-8H2,1H3,(H2,15,19).
What are the key properties of 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide?
4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide has a molecular weight of 310.44 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 106997932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).